4-{[(2E)-3-oxo-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazol-2-ylidene]methyl}benzoic acid

• ChemBase ID: 113227
• Molecular Formular: C13H10N2O3S
• Molecular Mass: 274.2951
• Monoisotopic Mass: 274.04121319
• SMILES: n12c(=NCC2)s/c(=C/c2ccc(C(=O)O)cc2)/c1=O
• Canonical SMILES: OC(=O)c1ccc(cc1)/C=c\1/sc2=NCCn2c1=O
• InChI: InChI=1S/C13H10N2O3S/c16-11-10(19-13-14-5-6-15(11)13)7-8-1-3-9(4-2-8)12(17)18/h1-4,7H,5-6H2,(H,17,18)/b10-7+
• InChIKey: KABYJTOTRSDYPC-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2E)-3-oxo-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazol-2-ylidene]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(2E)-3-oxo-5H,6H-imidazo[2,1-b][1,3]thiazol-2-ylidene]methyl}benzoic acid
• Synonyms: 4-[(E)-(3-Oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2(3H)-ylidene)methyl]- benzoic acid

Database IDs

• MDL Number: MFCD01932424
• PubChem SID: 162097886
• PubChem CID: 722418

CALCULATED PROPERTIES

• Acid pKa: 3.540729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6104639
• LogD (pH = 7.4): -1.0370896
• Log P: 1.3583419
• Molar Refractivity: 73.3587 cm^3
• Polarizability: 27.14781 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.086

Product Information

• Purity: 95+%